ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate

C13H23NO4 — CID 89084365

IUPACethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
SMILESC=C[C@@H](CNC(=O)OC(C)(C)C)CC(=O)OCC
InChIInChI=1S/C13H23NO4/c1-6-10(8-11(15)17-7-2)9-14-12(16)18-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,14,16)/t10-/m1/s1
InChIKeyKOSXPVONHJJXAL-SNVBAGLBSA-N
MW257.33 g/mol
LogP2.27
Rot. Bonds6

About ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate

ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate (PubChem CID 89084365) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate.

Molecular Properties

Compound Nameethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
PubChem CID89084365
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nameethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate
SMILESC=C[C@@H](CNC(=O)OC(C)(C)C)CC(=O)OCC
InChIInChI=1S/C13H23NO4/c1-6-10(8-11(15)17-7-2)9-14-12(16)18-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,14,16)/t10-/m1/s1
InChIKeyKOSXPVONHJJXAL-SNVBAGLBSA-N
XLogP2.27
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The IUPAC name of ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate (CID 89084365) is ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate.
What is the SMILES notation for ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The canonical SMILES for ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate is C=C[C@@H](CNC(=O)OC(C)(C)C)CC(=O)OCC.
What is the InChIKey of ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
The InChIKey is KOSXPVONHJJXAL-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-10(8-11(15)17-7-2)9-14-12(16)18-13(3,4)5/h6,10H,1,7-9H2,2-5H3,(H,14,16)/t10-/m1/s1.
What are the key properties of ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate?
ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate has a molecular weight of 257.33 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pent-4-enoate is sourced from PubChem (CID 89084365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).